Molecule ID: mol2008
SMILES: C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChI: InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.84 | OCHEM | 1 » 0 |
| 6.31 | OCHEM | 1 » 0 |
| 6.31 | Hunt | 1 » 0 |
| 6.43 | Baltruschat ChEMBL | 1 » 0 |
| 8.94 | OCHEM | 0 » -1 |
| 8.94 | Hunt | 0 » -1 |
| 9.38 | Baltruschat ChEMBL | 0 » -1 |